[6-(2,5-difluorophenyl)pyridin-3-yl]methanol

• ChemBase ID: 811695
• Molecular Formular: C12H9F2NO
• Molecular Mass: 221.2027664
• Monoisotopic Mass: 221.06522035
• SMILES: C(O)c1cnc(cc1)c1c(ccc(c1)F)F
• Canonical SMILES: OCc1ccc(nc1)c1cc(F)ccc1F
• InChI: InChI=1S/C12H9F2NO/c13-9-2-3-11(14)10(5-9)12-4-1-8(7-16)6-15-12/h1-6,16H,7H2
• InChIKey: HHOJGZNXFRCBJZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [6-(2,5-difluorophenyl)pyridin-3-yl]methanol
• IUPAC Traditional name: [6-(2,5-difluorophenyl)pyridin-3-yl]methanol
• Synonyms: 6-(2,5-DIFLUOROPHENYL)-3-PYRIDINEMETHANOL

Database IDs

• CAS Number: 887974-88-1

CALCULATED PROPERTIES

• Acid pKa: 14.671268
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.305572
• LogD (pH = 7.4): 2.3066888
• Log P: 2.306703
• Molar Refractivity: 55.914 cm^3
• Polarizability: 22.157291 Å^3
• Polar Surface Area: 33.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%